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A three-dimensional quantitative structure tribo-ability relationship model

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成果类型:
期刊论文
作者:
Gao, Xinlei;Wang, Zhan;Zhang, Hong;Dai, Kang*
通讯作者:
Dai, Kang
作者机构:
[Gao, Xinlei; Zhang, Hong; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构:
[Dai, Kang] S
South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
语种:
英文
关键词:
Computational chemistry;Conformations;Dyes;Forecasting;Impurities;Lubrication;Molecular graphics;Organic chemicals;Toxic materials;Tribology;Conformation transitions;evaluation of infrared vibration-based;Lubrication characteristics;Quantitative structure activity relationship;Quantitative structure-activity relationships;Quantitative structures;Three dimensional (3D) QSAR;Three-dimensional quantitative structures;Structural design
期刊:
Journal of Tribology
ISSN:
0742-4787
年:
2015
卷:
137
期:
2
页码:
021802
基金类别:
National Basic Research Program of China (973 Program)National Basic Research Program of China [2013CB632303]; National Nature Science Foundation of China (NSFC)National Natural Science Foundation of China (NSFC) [51075309]
机构署名:
本校为第一机构
院系归属:
化学与环境工程学院
摘要:
The prediction of lubrication characteristics for compounds through tribological models would aid in the discovery of new lubricant additives and improved lubricant design. But until recently, the field of tribological prediction has been sparse and not systematic. Tribological processes are complex and involve molecular energy exchange as well as conformation transitions. We have developed a platform of a "quantitative structure tribo-ability relationship (QSTR)," which enables us to introduce well-developed quantitative structure-activity relationships (QSAR) methods into tribology systemati...

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